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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C)C(=O)NCC(=O)NCC(=O)N |
| InChI: | InChI=1/C15H20N4O5/c1-9(20)19-12(6-10-2-4-11(21)5-3-10)15(24)18-8-14(23)17-7-13(16)22/h2-5,12,21H,6-8H2,1H3,(H2,16,22)(H,17,23)(H,18,24)(H,19,20)/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.1395 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 336.348 g/mol | logS: -1.86159 | SlogP: -1.84293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0223459 | Sterimol/B1: 2.17952 | Sterimol/B2: 2.7173 | Sterimol/B3: 3.32231 | |||
| Sterimol/B4: 9.03234 | Sterimol/L: 18.8936 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 602.587 | Positive charged surface: 391.677 | Negative charged surface: 210.909 | Volume: 308 | |||
| Hydrophobic surface: 311.784 | Hydrophilic surface: 290.803 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.